3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione

C11H10F3N3OS — CID 67681061

IUPAC3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(O)c2ccccc2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C11H10F3N3OS/c1-17-9(15-16-10(17)19)8(18)6-4-2-3-5-7(6)11(12,13)14/h2-5,8,18H,1H3,(H,16,19)
InChIKeyQIJXEDFMJBYIBP-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.58
Rot. Bonds2

About 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 67681061) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID67681061
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(O)c2ccccc2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C11H10F3N3OS/c1-17-9(15-16-10(17)19)8(18)6-4-2-3-5-7(6)11(12,13)14/h2-5,8,18H,1H3,(H,16,19)
InChIKeyQIJXEDFMJBYIBP-UHFFFAOYSA-N
XLogP2.58
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 67681061) is 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C(O)c2ccccc2C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QIJXEDFMJBYIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-17-9(15-16-10(17)19)8(18)6-4-2-3-5-7(6)11(12,13)14/h2-5,8,18H,1H3,(H,16,19).
What are the key properties of 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 67681061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).